REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jsp_1_A DATA FIRST_RESID 367 DATA SEQUENCE SHLKSKKGQS TSRHKXLMFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 367 S HA 0.000 4.531 4.470 0.101 0.000 0.327 367 S C 0.000 174.691 174.600 0.152 0.000 1.055 367 S CA 0.000 58.257 58.200 0.095 0.000 1.107 367 S CB 0.000 63.239 63.200 0.065 0.000 0.593 368 H N -0.131 118.941 119.070 0.003 0.000 2.256 368 H HA -0.019 4.538 4.556 0.003 0.000 0.299 368 H C 0.225 175.555 175.328 0.003 0.000 1.071 368 H CA 1.618 57.668 56.048 0.003 0.000 1.280 368 H CB 0.555 30.318 29.762 0.002 0.000 1.370 368 H HN -0.089 8.352 8.280 0.269 0.000 0.490 369 L N -1.471 119.836 121.223 0.141 0.000 2.352 369 L HA 0.198 4.561 4.340 0.038 0.000 0.269 369 L C -0.757 176.140 176.870 0.046 0.000 1.034 369 L CA -0.559 54.320 54.840 0.064 0.000 0.806 369 L CB 1.653 43.750 42.059 0.063 0.000 1.244 369 L HN -0.169 8.167 8.230 0.176 0.000 0.447 370 K N 2.835 123.252 120.400 0.029 0.000 2.494 370 K HA -0.140 4.194 4.320 0.022 0.000 0.273 370 K C -1.069 175.545 176.600 0.023 0.000 0.970 370 K CA 0.925 57.225 56.287 0.023 0.000 0.963 370 K CB 0.213 32.723 32.500 0.016 0.000 0.913 370 K HN 0.165 8.429 8.250 0.023 0.000 0.502 371 S N 1.454 117.167 115.700 0.020 0.000 2.496 371 S HA 0.022 4.502 4.470 0.017 0.000 0.221 371 S C -1.292 173.316 174.600 0.014 0.000 1.260 371 S CA 0.045 58.255 58.200 0.017 0.000 1.181 371 S CB -0.161 63.050 63.200 0.019 0.000 1.136 371 S HN -0.023 8.299 8.310 0.019 0.000 0.467 372 K N 3.229 123.636 120.400 0.012 0.000 3.974 372 K HA -0.225 4.100 4.320 0.009 0.000 0.280 372 K C -0.993 175.614 176.600 0.010 0.000 0.949 372 K CA 0.743 57.035 56.287 0.010 0.000 0.817 372 K CB -0.416 32.089 32.500 0.009 0.000 1.535 372 K HN 0.320 8.577 8.250 0.012 0.000 0.444 373 K N 0.569 120.975 120.400 0.011 0.000 2.267 373 K HA 0.055 4.383 4.320 0.012 0.000 0.213 373 K C 0.242 176.849 176.600 0.011 0.000 1.060 373 K CA -0.040 56.254 56.287 0.012 0.000 0.935 373 K CB 0.826 33.334 32.500 0.013 0.000 1.096 373 K HN -0.066 8.191 8.250 0.011 0.000 0.468 374 G N -1.199 107.607 108.800 0.010 0.000 2.752 374 G HA2 -0.213 3.752 3.960 0.009 0.000 0.234 374 G HA3 -0.213 3.752 3.960 0.009 0.000 0.234 374 G C -1.773 173.134 174.900 0.012 0.000 1.367 374 G CA -0.495 44.611 45.100 0.010 0.000 0.879 374 G HN -0.531 7.766 8.290 0.010 0.000 0.563 375 Q N -1.363 118.443 119.800 0.011 0.000 2.396 375 Q HA -0.017 4.333 4.340 0.016 0.000 0.221 375 Q C -1.330 174.680 176.000 0.017 0.000 1.025 375 Q CA 0.330 56.141 55.803 0.014 0.000 0.946 375 Q CB 0.850 29.594 28.738 0.011 0.000 1.224 375 Q HN -0.042 8.234 8.270 0.009 0.000 0.539 376 S N 1.139 116.853 115.700 0.023 0.000 2.689 376 S HA 0.275 4.757 4.470 0.021 0.000 0.274 376 S C 0.238 174.861 174.600 0.039 0.000 1.176 376 S CA -0.520 57.696 58.200 0.027 0.000 1.014 376 S CB 1.641 64.857 63.200 0.027 0.000 1.071 376 S HN 0.048 8.374 8.310 0.027 0.000 0.478 377 T N 2.171 116.746 114.554 0.035 0.000 2.759 377 T HA -0.219 4.166 4.350 0.057 0.000 0.269 377 T C 0.658 175.404 174.700 0.076 0.000 1.042 377 T CA 1.280 63.411 62.100 0.052 0.000 1.140 377 T CB 0.035 68.923 68.868 0.033 0.000 0.864 377 T HN 0.246 8.500 8.240 0.025 0.000 0.455 378 S N 0.433 116.162 115.700 0.048 0.000 3.533 378 S HA -0.321 4.164 4.470 0.024 0.000 0.347 378 S C -0.965 173.651 174.600 0.027 0.000 1.101 378 S CA 0.134 58.358 58.200 0.040 0.000 1.009 378 S CB -0.620 62.616 63.200 0.060 0.000 0.916 378 S HN -0.173 8.144 8.310 0.034 0.013 0.496 379 R N -1.658 118.853 120.500 0.017 0.000 2.555 379 R HA -0.386 3.942 4.340 -0.019 0.000 0.307 379 R C -1.778 174.521 176.300 -0.003 0.000 1.019 379 R CA 0.986 57.070 56.100 -0.026 0.000 0.859 379 R CB -0.476 29.767 30.300 -0.095 0.000 2.370 379 R HN -0.367 7.894 8.270 0.022 0.023 0.504 380 H N 1.097 120.146 119.070 -0.035 0.000 2.860 380 H HA 0.201 4.784 4.556 0.045 0.000 0.312 380 H C -0.621 174.709 175.328 0.002 0.000 0.995 380 H CA -0.673 55.383 56.048 0.012 0.000 1.311 380 H CB 0.604 30.389 29.762 0.039 0.000 1.478 380 H HN 0.274 8.636 8.280 0.137 0.000 0.508 384 M N 2.768 122.452 119.600 0.141 0.000 3.057 384 M HA 0.051 4.593 4.480 0.104 0.000 0.246 384 M C -1.374 175.076 176.300 0.250 0.000 1.289 384 M CA 0.942 56.326 55.300 0.139 0.000 1.161 384 M CB -0.586 32.076 32.600 0.104 0.000 1.302 384 M HN -0.051 8.331 8.290 0.153 0.000 0.483 385 F N -2.652 117.299 119.950 0.002 0.000 1.905 385 F HA 0.047 4.562 4.527 -0.019 0.000 0.363 385 F C -1.155 174.623 175.800 -0.037 0.000 0.981 385 F CA -0.088 57.898 58.000 -0.024 0.000 1.118 385 F CB 0.929 39.904 39.000 -0.042 0.000 1.472 385 F HN -0.916 7.386 8.300 0.174 0.102 0.473 386 K N 0.000 120.318 120.400 -0.136 0.000 0.000 386 K HA 0.000 4.061 4.320 -0.431 0.000 0.000 386 K CA 0.000 56.146 56.287 -0.235 0.000 0.000 386 K CB 0.000 32.464 32.500 -0.060 0.000 0.000 386 K HN 0.000 8.306 8.250 0.093 0.000 0.000